Journal ArticleDOI
Efficient stochastic generation of special quasirandom structures
A. van de Walle,Pratyush Tiwary,M. de Jong,David L. Olmsted,Mark Asta,A. Dick,Dongwon Shin,Yi Wang,Long Qing Chen,Zi Kui Liu +9 more
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TLDR
The proposed method optimizes the shape of the supercell jointly with the occupation of the atomic sites, thus ensuring that the configurational space searched is exhaustive and not biased by a pre-specified supercell shape.Abstract:
We present a new algorithm to generate Special Quasirandom Structures (SQS), i.e., best periodic supercell approximations to the true disordered state for a given number of atoms per supercell. The method is based on a Monte Carlo simulated annealing loop with an objective function that seeks to perfectly match the maximum number of correlation functions (as opposed to merely minimizing the distance between the SQS correlation and the disordered state correlations for a pre-specified set of correlations). The proposed method optimizes the shape of the supercell jointly with the occupation of the atomic sites, thus ensuring that the configurational space searched is exhaustive and not biased by a pre-specified supercell shape. The method has been implemented in the “mcsqs” code of the Alloy Theoretic Automated Toolkit (ATAT) in the most general framework of multicomponent multisublattice systems and in a way that minimizes the amount of input information the user needs to specify and that allows for efficient parallelization.read more
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Electron localization in recrystallized models of the <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:msub><mml:mi>Ge</mml:mi><mml:mn>2</mml:mn></mml:msub><mml:msub><mml:mi>Sb</mml:mi><mml:mn>2</mml:mn></mml:msub><mml:msub><mml:mi>Te</mml:mi><mml:mn>5</mml:mn></mml:msub></mm
TL;DR: In this paper , hybrid density-functional theory simulations are employed to ascertain the impact of antisite defects on the spatial localization of the electronic states in the bottom of the conduction band in recrystallized models of the prototypical phase-change material.
Journal ArticleDOI
Strategy to consider element distribution when constructing training datasets for developing machine learning potentials of alloys based on a Monte-Carlo-like method
TL;DR: In this paper , a Monte-Carlo-like strategy is proposed to construct training datasets for developing MLP of alloys, which is characterized by the efficient consideration of element distributions in alloys.
Journal ArticleDOI
Mechanical properties, thermal conductivity and defect formation energies of samarium immobilization in Gd2Zr2O7: First-principles study and irradiation experiment
TL;DR: A density functional theory (DFT) study was employed to investigate the mechanical property, thermal conductivity, Debye temperature, electronic structure and defect chemistry of (Gd1-xSmx)2Zr2O7 compounds as discussed by the authors .
Journal ArticleDOI
Observation of inverse magnetocaloric effect in magnetic-field-induced austenite phase of Heusler alloys Ni 50 − x Co x Mn 31.5 Ga 18.5 ( x = 9 and 9.7 )
Takumi Kihara,Tufan Roy,Xiao Xu,A. Miyake,Masahito Tsujikawa,Hiroyuki Mitamura,Masashi Tokunaga,Yoshiya Adachi,T. Eto,Takeshi Kanomata +9 more
TL;DR: In this paper, the magnetocaloric effect (MCE), magnetization, specific heat, and magnetostriction measurements were performed in both pulsed and steady high magnetic fields to investigate the magneticocaloric properties of Heusler alloys.
Journal ArticleDOI
Probing Local Environments of Oxygen Vacancies Responsible for Hydration in Sc-Doped Barium Zirconates at Elevated Temperatures: In Situ X-ray Absorption Spectroscopy, Thermogravimetry, and Active Learning Ab Initio Replica Exchange Monte Carlo Simulations
Kenta Hoshino,Shusuke Kasamatsu,Junji Hyodo,Kentaro Yamamoto,Hiroyuki Setoyama,Toshihiro Nakajima,Yoshihiro Yamazaki +6 more
TL;DR: In this paper , the authors combined in situ X-ray absorption spectroscopy (XAS) for both the Sc and Zr K-edges, thermogravimetry, Xray diffractometry, and active learning ab initio replica exchange Monte Carlo (RXMC) simulations in undoped and 20-40 at % Sc-doped barium zirconates at and below 800 °C.
References
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Journal ArticleDOI
Special quasirandom structures.
TL;DR: It is shown that it is possible to design special quasirandom structures'' (SQS) that mimic for small {ital N} the first few, physically most relevant radial correlation functions of a perfectly random structure far better than the standard technique does.
Journal ArticleDOI
Linear scaling electronic structure methods
TL;DR: In this paper, the physical decay properties of the density matrix were studied for both metals and insulators, and several strategies for constructing O(N) algorithms were presented and critically examined.
Journal ArticleDOI
The Alloy Theoretic Automated Toolkit: A User Guide
TL;DR: A concise user guide is presented outlining the steps required to obtain thermodynamic information from ab initio calculations of alloy thermodynamic properties from first-principles.
Journal ArticleDOI
Automating first-principles phase diagram calculations
A. van de Walle,Gerbrand Ceder +1 more
TL;DR: In this article, the authors present a statistical basis for the selection of both the interaction parameters to include in the cluster expansion and the structures to use to determine them, which is based on the concepts of cross-validation and variance minimization.
Journal ArticleDOI
Multicomponent multisublattice alloys, nonconfigurational entropy and other additions to the Alloy Theoretic Automated Toolkit
TL;DR: The Alloy Theoretic Automated Toolkit (ATATAT) as mentioned in this paper can handle multisublattice alloy systems, nonconfigurational sources of entropy (e.g. vibrational and electronic entropy), Special Quasirandom Structures (SQS) generation, tensorial cluster expansion construction and interfaces for multiple atomistic or ab initio codes.
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